2-{[4-amino-3-(4-chlorophenyl)-1H-pyrazol-5-yl]carbonyl}hydrazinecarbothioamide

ID: ALA3793008

Chembl Id: CHEMBL3793008

PubChem CID: 127026644

Max Phase: Preclinical

Molecular Formula: C11H11ClN6OS

Molecular Weight: 310.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=S)NNC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N

Standard InChI:  InChI=1S/C11H11ClN6OS/c12-6-3-1-5(2-4-6)8-7(13)9(16-15-8)10(19)17-18-11(14)20/h1-4H,13H2,(H,15,16)(H,17,19)(H3,14,18,20)

Standard InChI Key:  WXQWYOQAJCTPDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793008

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 310.77

Molecular Weight (Monoisotopic): 310.0404

AlogP: 0.79

#Rotatable Bonds: 2

Polar Surface Area: 121.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.99

CX Basic pKa: 1.17

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.41

Np Likeness Score: -1.92

References

1. Hafez HN, El-Gazzar AR, Al-Hussain SA..  (2016)  Novel pyrazole derivatives with oxa/thiadiazolyl, pyrazolyl moieties and pyrazolo[4,3-d]-pyrimidine derivatives as potential antimicrobial and anticancer agents.,  26  (10): [PMID:27080187] [10.1016/j.bmcl.2016.03.117]

Source

Source(1):

• Scientific Literature